1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine

C17H29NS — CID 66098448

IUPAC1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine
SMILESCCCCCC(CSc1ccccc1C)NCCC
InChIInChI=1S/C17H29NS/c1-4-6-7-11-16(18-13-5-2)14-19-17-12-9-8-10-15(17)3/h8-10,12,16,18H,4-7,11,13-14H2,1-3H3
InChIKeyFURIWYSGYXXKAL-UHFFFAOYSA-N
MW279.49 g/mol
LogP5.04
Rot. Bonds10

About 1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine

1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine (PubChem CID 66098448) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine
PubChem CID66098448
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine
SMILESCCCCCC(CSc1ccccc1C)NCCC
InChIInChI=1S/C17H29NS/c1-4-6-7-11-16(18-13-5-2)14-19-17-12-9-8-10-15(17)3/h8-10,12,16,18H,4-7,11,13-14H2,1-3H3
InChIKeyFURIWYSGYXXKAL-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66099075
1-cyclopentyl-3-(2-methylphenyl)sulfanyl-N-propylpropan-2-amine
CID 66096136
4-methyl-1-(2-methylphenyl)sulfanyl-N-propylpent-4-en-2-amine
CID 79185729
1-(2,6-dimethylphenyl)-N-propylheptan-2-amine
CID 105024635
1-(furan-2-yl)-3-(2-methylphenyl)sulfanyl-N-propylpropan-2-amine
CID 83175059
1-(2-methylphenyl)-N-propyldecan-3-amine
CID 105125070
1-(4-fluorophenyl)sulfanyl-N-propylheptan-2-amine
CID 66066503
N-ethyl-1-(2-fluorophenyl)sulfanylnonan-2-amine
CID 66051552
1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine
CID 66064735
1-(2-chlorophenyl)sulfanyl-N-ethyldecan-2-amine
CID 66140367
1-(3-methylphenyl)sulfanyl-N-propylhexan-2-amine
CID 66086046
1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine
CID 66070622

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine?
The IUPAC name of 1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine (CID 66098448) is 1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine.
What is the SMILES notation for 1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine?
The canonical SMILES for 1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine is CCCCCC(CSc1ccccc1C)NCCC.
What is the InChIKey of 1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine?
The InChIKey is FURIWYSGYXXKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-4-6-7-11-16(18-13-5-2)14-19-17-12-9-8-10-15(17)3/h8-10,12,16,18H,4-7,11,13-14H2,1-3H3.
What are the key properties of 1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine?
1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine has a molecular weight of 279.49 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine is sourced from PubChem (CID 66098448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).